2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;ethane;4-[(4-nitro-2-pyridinyl)methyl]aniline

C37H41ClN10O4 — CID 158634744

IUPAC2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;ethane;4-[(4-nitro-2-pyridinyl)methyl]aniline
SMILESCC.Nc1ccc(Cc2cc(N)ccn2)cc1.Nc1ccc(Cc2cc([N+](=O)[O-])ccn2)cc1.Nc1ccc(N)cc1.O=[N+]([O-])c1ccnc(Cl)c1
InChIInChI=1S/C12H11N3O2.C12H13N3.C6H8N2.C5H3ClN2O2.C2H6/c13-10-3-1-9(2-4-10)7-11-8-12(15(16)17)5-6-14-11;13-10-3-1-9(2-4-10)7-12-8-11(14)5-6-15-12;7-5-1-2-6(8)4-3-5;6-5-3-4(8(9)10)1-2-7-5;1-2/h1-6,8H,7,13H2;1-6,8H,7,13H2,(H2,14,15);1-4H,7-8H2;1-3H;1-2H3
InChIKeyHZQBRQZTNMFRJC-UHFFFAOYSA-N
MW725.25 g/mol
LogP7.52
Rot. Bonds6

About 2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;ethane;4-[(4-nitro-2-pyridinyl)methyl]aniline

2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;ethane;4-[(4-nitro-2-pyridinyl)methyl]aniline (PubChem CID 158634744) has the molecular formula C37H41ClN10O4 and a molecular weight of 725.25 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;ethane;4-[(4-nitro-2-pyridinyl)methyl]aniline.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;ethane;4-[(4-nitro-2-pyridinyl)methyl]aniline
PubChem CID158634744
Molecular FormulaC37H41ClN10O4
Molecular Weight725.25 g/mol
Exact Mass724.30
IUPAC Name2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;ethane;4-[(4-nitro-2-pyridinyl)methyl]aniline
SMILESCC.Nc1ccc(Cc2cc(N)ccn2)cc1.Nc1ccc(Cc2cc([N+](=O)[O-])ccn2)cc1.Nc1ccc(N)cc1.O=[N+]([O-])c1ccnc(Cl)c1
InChIInChI=1S/C12H11N3O2.C12H13N3.C6H8N2.C5H3ClN2O2.C2H6/c13-10-3-1-9(2-4-10)7-11-8-12(15(16)17)5-6-14-11;13-10-3-1-9(2-4-10)7-12-8-11(14)5-6-15-12;7-5-1-2-6(8)4-3-5;6-5-3-4(8(9)10)1-2-7-5;1-2/h1-6,8H,7,13H2;1-6,8H,7,13H2,(H2,14,15);1-4H,7-8H2;1-3H;1-2H3
InChIKeyHZQBRQZTNMFRJC-UHFFFAOYSA-N
XLogP7.52
TPSA255.05 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.25
LogP ≤ 57.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;ethane;4-[(4-nitro-2-pyridinyl)methyl]aniline?
The IUPAC name of 2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;ethane;4-[(4-nitro-2-pyridinyl)methyl]aniline (CID 158634744) is 2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;ethane;4-[(4-nitro-2-pyridinyl)methyl]aniline.
What is the SMILES notation for 2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;ethane;4-[(4-nitro-2-pyridinyl)methyl]aniline?
The canonical SMILES for 2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;ethane;4-[(4-nitro-2-pyridinyl)methyl]aniline is CC.Nc1ccc(Cc2cc(N)ccn2)cc1.Nc1ccc(Cc2cc([N+](=O)[O-])ccn2)cc1.Nc1ccc(N)cc1.O=[N+]([O-])c1ccnc(Cl)c1.
What is the InChIKey of 2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;ethane;4-[(4-nitro-2-pyridinyl)methyl]aniline?
The InChIKey is HZQBRQZTNMFRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2.C12H13N3.C6H8N2.C5H3ClN2O2.C2H6/c13-10-3-1-9(2-4-10)7-11-8-12(15(16)17)5-6-14-11;13-10-3-1-9(2-4-10)7-12-8-11(14)5-6-15-12;7-5-1-2-6(8)4-3-5;6-5-3-4(8(9)10)1-2-7-5;1-2/h1-6,8H,7,13H2;1-6,8H,7,13H2,(H2,14,15);1-4H,7-8H2;1-3H;1-2H3.
What are the key properties of 2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;ethane;4-[(4-nitro-2-pyridinyl)methyl]aniline?
2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;ethane;4-[(4-nitro-2-pyridinyl)methyl]aniline has a molecular weight of 725.25 g/mol, XLogP of 7.52, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;ethane;4-[(4-nitro-2-pyridinyl)methyl]aniline is sourced from PubChem (CID 158634744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).